2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid

C16H11NO4S — CID 14938789

IUPAC2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C16H11NO4S/c18-14(19)9-17-12-7-6-11(8-13(12)22-16(17)21)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyDIDFVFGQTSSKNK-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.38
Rot. Bonds4

About 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid

2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid (PubChem CID 14938789) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid
PubChem CID14938789
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)sc2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C16H11NO4S/c18-14(19)9-17-12-7-6-11(8-13(12)22-16(17)21)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKeyDIDFVFGQTSSKNK-UHFFFAOYSA-N
XLogP2.38
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-6-(3-benzyl-2-oxo-1,3-benzothiazole-6-carbonyl)-1,3-benzothiazol-2-one
CID 11027598
3-[2-(azepan-1-yl)ethyl]-6-benzoyl-1,3-benzothiazol-2-one
CID 25196534
2-(2-oxo-6-phenoxy-1,3-benzothiazol-3-yl)acetic acid
CID 13097111
N-(4-chlorophenyl)-2-[6-(2-fluorobenzoyl)-2-oxo-1,3-benzothiazol-3-yl]acetamide
CID 16656682
3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one
CID 12033353
2-benzamido-3-[4-[2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)ethoxy]phenyl]propanoate
CID 23103793
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
2-[6-(3-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 11723196
4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-4-oxobutanoic acid
CID 10445555
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
3-[2-(azepan-1-yl)ethyl]-6-(furan-2-carbonyl)-1,3-benzothiazol-2-one;hydrochloride
CID 171827386
4-benzoyl-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984866

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The IUPAC name of 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid (CID 14938789) is 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The canonical SMILES for 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid is O=C(O)Cn1c(=O)sc2cc(C(=O)c3ccccc3)ccc21.
What is the InChIKey of 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
The InChIKey is DIDFVFGQTSSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c18-14(19)9-17-12-7-6-11(8-13(12)22-16(17)21)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19).
What are the key properties of 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid?
2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid has a molecular weight of 313.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzoyl-2-oxo-1,3-benzothiazol-3-yl)acetic acid is sourced from PubChem (CID 14938789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).